Modeling and simulation of band-gap profiling with planar heterojunction of hole-transporting layer-free perovskite solar cells

This study entailed modeling a perovskite absorber involving band-gap grading at the back of the absorber and double-grading profiles of hole-transporting layer-free perovskite solar cells. Device simulation based on continuity equations and Poisson's equation was carried out by using AMPS-1D software. The optimum grading profile consisted of a band gap of 1.7 eV at the interface between the TiO₂ and absorber with a graded thickness of 300 nm, uniform 1.5 eV of 50 nm, and back surface 2.1 eV with a graded thickness of 50 nm. The attained simulated efficiency was 22.68% (open-circuit voltage, V _oc  =  1.34 V; short-circuit current density, J _sc  =  19.98 mA cm⁻²; fill factor, FF  =  0.84), which is close to the uniform band gap of 1.5 eV of the whole absorber with a hole-transporting layer (Spiro-OMeTAD). This was mainly because of back grading forming a conduction band energy barrier to suppress the transportation of photo-generated electrons from the absorber to the back electrode, thereby improving carrier collection. The results indicate that the hole-transporting layer could be replaced by optimal band-gap profiling of the absorber, with near to no decayed performance of the perovskite solar cells. (paper)